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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1153
CHEMBL1153
Compound Name DIGOXIGENIN
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H34O5

Additional synonyms for CHEMBL1153 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2C[C@@H](O)[C@]4(C)[C ...
Download SMILES
Standard InChI InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-1 ...
Download InChI
Standard InChI Key SHIBSTMRCDJXLN-KCZCNTNESA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL1153

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
390.5 390.2406 2.28 1 86.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.26 1.26 0 28 0.6

Structural Alerts

There are 2 structural alerts for CHEMBL1153. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SHIBSTMRCDJXLN-KCZCNTNESA-N
PubChem SID: 124882990 SID: 251919877 SID: 26754265 SID: 56463065
Wikipedia Digoxigenin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1153



ACToR 1672-46-4
BindingDB 225707
Brenda 75605
ChEBI 42098
DrugBank DB03671
eMolecules 8314160
EPA CompTox Dashboard DTXSID6051778
FDA SRS NQ1SX9LNAU
IBM Patent System D55DCF644C0CB99038F472EB42D3D261
LINCS LSM-2405
LipidMaps LMST01120008
Metabolights MTBLC42098
MolPort MolPort-004-955-165
Nikkaji J7.551E
PDBe DOG
PubChem 15478
SureChEMBL SCHEMBL21105
ZINC ZINC000003982471

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/SHIBSTMRCDJXLN-KCZCNTNESA-N spacer
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